A processing method and apparatus for identifying chiral centers of molecules

Abstract

This invention relates to a method and apparatus for identifying chiral centers in molecules. The method includes: receiving a molecular structure file as a corresponding first molecular file; identifying chiral centers according to chiral center atom identification rules based on the first molecular file to obtain a corresponding first set of central atoms; identifying corresponding chiral structures based on the identifiers of each first central atom in the first set of central atoms to obtain corresponding first structures; and forming a corresponding first structure set from all the obtained first structures; and constructing and saving a corresponding first molecular chiral center identification report from the first molecular file and the first structure set. Based on this invention, a user-friendly and convenient basic tool can be provided for researchers and teachers new to molecular science, effectively assisting them in quickly mastering the knowledge in this field.

Description

Technical Field

[0001] This invention relates to the field of data processing technology, and in particular to a processing method and apparatus for identifying chiral centers of molecules. Background Technology

[0002] A chiral center atom is a carbon atom (or other atoms, such as silicon, nitrogen, and phosphorus, which may also form chiral centers in certain situations) that connects four different atoms or groups. The structure formed by the chiral center atom and its four corresponding different atoms or groups is called a chiral structure, and molecules with chiral structures are called chiral molecules. Chiral structures give molecules the property of being mirror images but not perfectly superimposed. Chiral molecules often exhibit specific biological activities in living organisms. In molecular science, identifying the chiral center information (central atom, R / S configuration) of a molecule is a crucial step in understanding molecular biological activity, functional properties, and drug mechanisms of action.

[0003] Currently, some professional molecular simulation and computational chemistry software (such as GROMACS and AlphaFold) can be used to identify chiral center information in molecules. However, we have encountered some problems in practical applications: 1) Using these software programs requires strong professional knowledge and skills; 2) These software programs generally do not provide basic tools or interfaces that can directly identify chiral center information based on a certain type of molecular structure file and output the identification results. This current state of tool usage is not very user-friendly for researchers and teachers new to molecular science, and it also creates some obstacles for them to quickly master the knowledge in this field. If a convenient tool or interface could be provided for researchers and teachers new to this field that can directly identify chiral center information based on a certain type of molecular structure file without any configuration, it would undoubtedly help them reduce the learning difficulty and improve learning efficiency. This is precisely the technical problem that this invention aims to solve. Summary of the Invention

[0004] The purpose of this invention is to address the shortcomings of existing technologies by providing a method, apparatus, electronic device, and computer-readable storage medium for identifying chiral centers in molecules. This invention receives a molecular structure file as the corresponding molecular file; identifies chiral center atoms according to chiral center atom identification rules based on the molecular file to obtain a corresponding set of chiral center atoms; identifies corresponding chiral structures based on each chiral center atom; and forms a corresponding chiral structure set from all identified chiral structures. Finally, it combines the received molecular file and the identified chiral structure set to form and save a corresponding molecular chiral center identification report. This invention provides a technical solution for directly identifying chiral center information based on molecular structure files. Based on this solution, a user-friendly and convenient basic tool can be provided for researchers and teachers new to molecular science, thereby reducing learning difficulty, improving learning efficiency, and effectively assisting them in quickly mastering the knowledge in this field.

[0005] To achieve the above objectives, a first aspect of the present invention provides a method for identifying chiral centers of molecules, the method comprising:

[0006] The system receives a molecular structure file as the corresponding first molecular file; the first molecular file corresponds to a molecular object; the first molecular file includes at least a first set of atoms, a first set of chemical bonds, and a first set of functional groups; the first set of atoms includes multiple first atoms; each first atom corresponds to an atom object; the first set of chemical bonds includes multiple first chemical bonds; each first chemical bond corresponds to a chemical bond object; the first set of functional groups includes multiple first functional groups; each first functional group corresponds to a functional group object.

[0007] According to the preset chiral central atom identification rules, the chiral central atom is identified based on the first molecular file to obtain the corresponding first central atom set; the first central atom set includes multiple first central atom identifiers; each first central atom identifier is the first atom identifier of a chiral central atom object;

[0008] Based on the identifiers of each of the first central atoms in the first central atom set, a corresponding chiral structure is identified to obtain a first structure; and all the obtained first structures form a corresponding first structure set; the first structure set includes multiple first structures; each first structure corresponds to a chiral structure object; the first structure includes a first central atom identifier, a first vertex element sequence, and a first configuration type; the first vertex element sequence is formed by sequentially sorting four first vertex elements, and the four first vertex elements correspond one-to-one with the four vertex atom objects or group objects of the current chiral structure object; the first configuration type includes R configuration and S configuration;

[0009] The first molecule chiral center identification report, composed of the first molecule file and the first structure set, is saved.

[0010] Preferably, the attribute data of the first atom includes at least the first atom identifier, first atom coordinates, first element type, first atom mass, first atom charge, and first group identifier; the first atom identifier is the unique identifier of the current atom object; the first atom coordinates are the three-dimensional coordinates of the current atom object; the first element type is the chemical element type of the current atom object, including all chemical elements on the periodic table; the first atom mass is the atomic mass of the element corresponding to the current atom object on the periodic table; the first atom charge is the atomic charge of the current atom object; and when the first group identifier is not empty, it is the unique identifier of the group object to which the current atom object belongs.

[0011] The attribute data of the first chemical bond includes at least a first chemical bond identifier, a first chemical bond type, and a second set of atoms; the first chemical bond identifier is a unique identifier for the current chemical bond object; the first chemical bond type is the bonding type of the current chemical bond object, including at least ionic bonds, metallic bonds, covalent bonds, and coordinate bonds; the second set of atoms is composed of the first atom identifiers of the two atom objects connected by the current chemical bond object;

[0012] The attribute data of the first group includes at least a first group identifier, a first group type, a first group molecular fingerprint, and a third atom set; the first group identifier is a unique identifier for the current group object; the first group type is the group type of the current group object, including at least alkyl, alkenyl, alkynyl, haloyl, nitro, and sulfonic acid groups; the first group molecular fingerprint is the molecular fingerprint of the current group object; the third atom set is composed of the first atom identifiers of all atomic objects on the current group object;

[0013] The chiral central atom identification rule includes at least the following: the chemical element type of the chiral central atom object should satisfy a preset first element type set; the number of bonds in the chiral central atom object should be four; the four bond types corresponding to the chiral central atom object should satisfy a preset first bond type set; if the four bond objects corresponding to the chiral central atom object are composed of four atomic objects, then the four chemical element types corresponding to these four atomic objects are all different; if the four bond objects corresponding to the chiral central atom object are composed of four group objects, then the pairwise similarity of the four group molecular fingerprints corresponding to these four group objects should be less than a preset first similarity threshold; if the four bond objects corresponding to the chiral central atom object are composed of x atomic objects and y group objects, then the x chemical element types corresponding to these x atomic objects are all different, and the pairwise similarity of the y molecular fingerprints corresponding to these y group objects should be less than the first similarity threshold, where x and y are two positive integers and x + y = 4; wherein, the first element type set includes at least carbon, silicon, nitrogen, and phosphorus; and the first bond type set includes at least covalent bonds;

[0014] The attribute data of the first vertex element includes at least a first element type, a first element identifier, and a first element position; the first element type includes atomic objects and group objects; when the first element type is an atomic object, the first element identifier is a first atomic identifier; when the first element type is a group object, the first element identifier is a first group identifier; the first element position includes a position below the plane, a plane position, and a position above the plane; the first element positions of the first, second, third, and fourth first vertex elements in the first vertex element sequence are, in order, a position above the plane, a plane position, a plane position, and a position below the plane.

[0015] Preferably, the step of identifying the chiral central atoms according to the first molecule file based on a preset chiral central atom identification rule to obtain the corresponding first central atom set specifically includes:

[0016] Step 31: Perform a traversal of all the first atoms in the first atom set of the first molecule file; during this traversal, the currently traversed first atom is taken as the corresponding current atom; the first atom identifier and the first element type of the current atom are taken as the corresponding current atom identifier and current element type; when the current element type satisfies the first element type set, the first chemical bond in each of the second atom sets in the first chemical bond set of the first molecule file that matches the current atom identifier is taken as a corresponding second chemical bond, and it is identified whether the total number of the obtained second chemical bonds is four. If so, it is further identified whether the first chemical bond types of the four obtained second chemical bonds all satisfy the first bonding type set. If so, the current atom is taken as a corresponding first candidate atom; and at the end of this traversal, all the obtained first candidate atoms form the corresponding first candidate atom set.

[0017] Step 32: Perform a traversal of all the first candidate atoms in the first candidate atom set; during this traversal, the currently traversed first candidate atom is taken as the corresponding current candidate atom; and among the eight first atom identifiers of the four second atom sets corresponding to the four second chemical bonds of the current candidate atom, the other four first atom identifiers that do not match the first atom identifier of the current candidate atom are recorded as the corresponding first bonding atom identifiers; and the four first atoms in the first atom set corresponding to these four first bonding atom identifiers are recorded as the corresponding first bonding atoms; and based on the obtained four first bonding atoms, identify whether the current candidate atom is a chiral central atom object to obtain the corresponding first identification result; and when the first identification result is yes, take the first atom identifier of the current candidate atom as a corresponding first central atom identifier; and at the end of this traversal, form the corresponding first central atom set by all the obtained first central atom identifiers;

[0018] The first identification result includes yes and no.

[0019] Furthermore, the step of identifying whether the current candidate atom is a chiral central atom object based on the obtained four first bonding atoms to obtain the corresponding first identification result specifically includes:

[0020] Step 41: The four first bonding atoms obtained are denoted as the corresponding bonding atoms A, B, C, and D;

[0021] Step 42: Count the total number of atoms in bonding atoms A, B, C, and D whose first group identifier is empty to obtain the corresponding first total count; and identify the first total count; if the first total count is four, proceed to step 43; if the first total count is zero, proceed to step 44; if the first total count is greater than zero and less than four, proceed to step 45.

[0022] Step 43: Identify whether the four first element types corresponding to the bonding atoms A, B, C, and D are all different. If so, set the corresponding first identification result to yes; otherwise, set the corresponding first identification result to no; and proceed to step 46.

[0023] Step 44: Record the four first groups corresponding to the first group identifiers of the first group set in the first molecular file and the first group identifiers of the bonding atoms A, B, C, and D as the corresponding first candidate groups; and form a corresponding first fingerprint set by the four first group molecular fingerprints corresponding to the four first candidate groups; calculate the similarity of each pair of first group molecular fingerprints in the first fingerprint set to obtain six corresponding first similarities; and identify whether all six obtained first similarities are less than the first similarity threshold. If yes, set the corresponding first identification result to yes; otherwise, set the corresponding first identification result to no; and proceed to step 46.

[0024] Step 45: Each first bonding atom in bonding atoms A, B, C, and D whose first group identifier is empty is designated as a corresponding first-class bonding atom; each first bonding atom in bonding atoms A, B, C, and D whose first group identifier is not empty is designated as a corresponding second-class bonding atom; the first group identifier in the first group set that corresponds to the first group identifier of each of the second-class bonding atoms is designated as a corresponding second candidate group; and the first group molecular fingerprints of all the obtained second candidate groups form a corresponding second fingerprint set; and the first element type of all the first-class bonding atoms forms a corresponding first element type set; and the second... The similarity between every two first group molecule fingerprints in the fingerprint set is calculated to obtain one or more corresponding second similarities, and all the obtained second similarities form a corresponding second similarity set; the first element type set and the second similarity set are identified; if all the first element types in the first element type set are different and all the second similarities in the second similarity set are less than the first similarity threshold, then the corresponding first identification result is set to yes; if at least two first element types in the first element type set are the same, or at least one second similarity in the second similarity set is greater than or equal to the first similarity threshold, then the corresponding first identification result is set to no.

[0025] Step 46: Output the first identification result as the corresponding chiral center atom object identification result for this time.

[0026] Preferably, the step of identifying the corresponding first structure by performing chiral structure recognition based on the identifiers of each of the first central atoms in the first central atom set specifically includes:

[0027] Step 51: Take the first atom corresponding to each first central atom identifier in the first central atom set as the corresponding current chiral central atom;

[0028] Step 52: Initialize a corresponding first vertex element for each of the first bonding atoms corresponding to the current chiral center atom; and initialize the first element type, first element identifier and first element position of the four initialized first vertex elements to empty;

[0029] Step 53: Perform a traversal of the four first bonding atoms corresponding to the current chiral center atom; during this traversal, the currently traversed first bonding atom is taken as the corresponding current vertex atom; the first atom identifier and the first group identifier corresponding to the current vertex atom are taken as the corresponding current atom identifier and current group identifier; and identify whether the current group identifier is empty; if the current group identifier is empty, set the first element type corresponding to the current vertex atom to an atom object, set the first element identifier corresponding to the current vertex atom to the corresponding current atom identifier, and use the current vertex atom as the root node of the tree structure to obtain a tree with only a root node. The tree structure of the points serves as the corresponding first element structure. If the current group identifier is not empty, the first element type corresponding to the current vertex atom is set as a group object, the first element identifier corresponding to the current vertex atom is set as the corresponding current group identifier, and the third atom set of the first group corresponding to the current group identifier is used as the corresponding current group atom set. Based on the current vertex atom, the current group atom set, and the first chemical bond set, a corresponding tree structure is constructed to obtain the corresponding first element structure. At the end of this round of traversal, the four first element structures obtained are sorted in order according to the sequence rules to obtain the corresponding first element structure sequence.

[0030] The first element structure sequence consists of four first element structures ordered sequentially, with the first one having the highest priority and the last one having the lowest priority. Each first element structure is a tree structure composed of one or more first tree nodes. Each first tree node corresponds to an atom object. Every two interconnected first tree nodes correspond to a pair of interconnected atom objects. The node connection segment between every two interconnected first tree nodes corresponds to a chemical bond object. Each first element structure has one and only one root node, and the root node corresponds to one of the first bonding atoms. Each first tree node includes a first node identifier, a first node level, and a first... The node element type and the first parent node identifier; the first node identifier is the first atom identifier corresponding to the current tree node; the first node level is the total number of node connection segments between the current tree node and the root node. When the first node level is 0, it means that the current tree node is the root node; when the first node level is 1, it means that the current tree node is a first-level node; when it is 2, it means that the current tree node is a second-level node, and so on; the first node element type is the first element type corresponding to the current tree node; the first parent node identifier is the first node identifier of the parent tree node connected to the current tree node. When the first node level is 0, the corresponding first parent node identifier is empty.

[0031] Step 54: Set the position of the first element corresponding to the first bonding atom of the first element structure that is first in the first element structure sequence to the position above the plane, set the position of the first element corresponding to the first bonding atom of the first element structure that is last in the first element structure sequence to the position below the plane, and set the positions of the first element corresponding to the first bonding atom of the two first element structures that are in the middle of the first element structure sequence to the plane position.

[0032] Step 55: Sort the four first vertex elements that have been set up according to the sorting order in the first element structure sequence corresponding to the current chiral center atom to form the corresponding first vertex element sequence.

[0033] Step 56: Record the three first bonding atoms corresponding to the first vertex elements in the first vertex element sequence (ranked first, second, and third) from the four first bonding atoms corresponding to the current chiral center atom as the corresponding first point atom, second point atom, and third point atom, respectively; record the current chiral center atom as a corresponding first center atom; construct a spatial plane based on the coordinates of the three first atoms corresponding to the first center atom, second point atom, and third point atom, and record it as the corresponding first plane; mark the projection coordinates of the first atom coordinates of the first point atom onto the first plane as the corresponding first point coordinates; mark the first atom coordinates of the second and third point atoms as the corresponding second and third point coordinates; confirm whether the plane order of the three plane points corresponding to the first, second, and third point coordinates on the first plane is clockwise or counterclockwise to obtain the corresponding first confirmation order; identify the first confirmation order, and if the first confirmation direction is clockwise, set the corresponding first configuration type to R configuration; if the first confirmation direction is counterclockwise, set the corresponding first configuration type to S configuration.

[0034] The first confirmation order includes clockwise and counterclockwise directions;

[0035] Step 57: The first structure is composed of the first central atom identifier corresponding to the current chiral central atom, the first vertex element sequence, and the first configuration type.

[0036] Furthermore, the step of using the current vertex atom as the root node of the tree structure to obtain a tree structure with only the root node as the corresponding first element structure specifically includes:

[0037] Set a corresponding first tree node for the current vertex atom as the corresponding current tree node; set the first node identifier and the first node element type of the current tree node to the first atom identifier and the element type corresponding to the current vertex atom; set the first node level of the current tree node to 0; set the first parent node identifier of the current tree node to empty; and form a corresponding first element structure from the current tree nodes that have been set.

[0038] Furthermore, the step of constructing the corresponding first element structure based on the current vertex atom, the current group atom set, and the first chemical bond set to obtain the corresponding tree structure specifically includes:

[0039] Step 71: Extract all the first chemical bonds in the second atom set of the first chemical bond set that satisfy the first chemical bond of the current group atom set to form the corresponding current group chemical bond set; initialize the current level counter to 0; initialize the current parent node identifier to empty; and take the current vertex atom as the corresponding current node atom; take the first atom identifier and the first element type of the current node atom as the corresponding current atom identifier and current element type; mark all the first atom identifiers in the current group atom set as unused atoms; and mark all the first chemical bonds in the current group chemical bond set as unused chemical bonds.

[0040] Wherein, the total number of the first atom identifiers in the current group atom set is greater than the total number of the first chemical bonds in the current group chemical bond set, and the difference between the total number of the first atom identifiers in the current group atom set and the total number of the first chemical bonds in the current group chemical bond set is 1.

[0041] Step 72: Assign a corresponding first tree node to the current node atom as the corresponding current tree node; and set the first node identifier, first node level, first node element type, and first parent node identifier of the current tree node to the corresponding current atom identifier, current level counter, current element type, and current parent node identifier; and change the marker of the first atom identifier corresponding to the current node atom in the current group atom set from unused atom to used atom;

[0042] Step 73: Count the total number of the first atom identifiers marked as unused atoms in the current group atom set to obtain the corresponding first total number; and identify whether the first total number is zero; if yes, proceed to step 77; if no, proceed to step 74.

[0043] Step 74: Extract the first chemical bonds marked as unused chemical bonds from the current group chemical bond set to form the corresponding current unused bond set; extract the first chemical bonds in all the second atom sets in the current unused bond set where one of the first atom identifiers matches the current atom identifier to form the corresponding current candidate bond set; and identify whether the current candidate bond set is empty; if the current candidate bond set is empty, proceed to step 75; if the current candidate bond set is not empty, proceed to step 76.

[0044] Step 75: Decrement the current level counter by 1; and take the first tree node corresponding to the first parent node identifier of the current tree node as the new current tree node; and take the first node identifier and the first parent node identifier of the new current tree node as the new current atom identifier and the current parent node identifier; and return to step 74;

[0045] Step 76: Reset the current parent node identifier based on the current atom identifier; increment the current level counter by 1; randomly select one of the first chemical bonds from the current candidate bond set as the corresponding current chemical bond; and take the first atom identifier in the second atom set of the current chemical bond that does not match the current atom identifier as the new current atom identifier; take the first atom corresponding to the new current atom identifier in the current group atom set as the new current node atom; take the first element type of the new current node atom as the new current element type; change the marker of the first chemical bond corresponding to the current chemical bond in the current group chemical bond set from unused chemical bond to used chemical bond; and return to step 72.

[0046] Step 77: The first element structure is formed by all the first tree nodes obtained.

[0047] A second aspect of the present invention provides an apparatus for implementing the processing method for identifying chiral centers of molecules as described in the first aspect above. The apparatus includes: a molecular file receiving module, a chiral center atom identification module, a chiral structure identification module, and an identification report processing module.

[0048] The molecular file receiving module is used to receive molecular structure files as corresponding first molecular files; the first molecular file corresponds to a molecular object; the first molecular file includes at least a first set of atoms, a first set of chemical bonds, and a first set of functional groups; the first set of atoms includes multiple first atoms; each first atom corresponds to an atom object; the first set of chemical bonds includes multiple first chemical bonds; each first chemical bond corresponds to a chemical bond object; the first set of functional groups includes multiple first functional groups; each first functional group corresponds to a functional group object.

[0049] The chiral central atom identification module is used to identify chiral central atoms according to the first molecular file according to preset chiral central atom identification rules to obtain the corresponding first central atom set; the first central atom set includes multiple first central atom identifiers; each first central atom identifier is the first atom identifier of a chiral central atom object;

[0050] The chiral structure identification module is used to identify the corresponding chiral structure based on the identifiers of each of the first central atoms in the first central atom set to obtain the corresponding first structure; and to form a corresponding first structure set by all the obtained first structures; the first structure set includes multiple first structures; each first structure corresponds to a chiral structure object; the first structure includes the first central atom identifier, a first vertex element sequence, and a first configuration type; the first vertex element sequence is formed by sequentially sorting four first vertex elements, and the four first vertex elements correspond one-to-one with the four vertex atom objects or group objects of the current chiral structure object; the first configuration type includes R configuration and S configuration;

[0051] The identification report processing module is used to generate and save the corresponding first molecule chiral center identification report composed of the first molecule file and the first structure set.

[0052] A third aspect of the present invention provides an electronic device, including: a memory, a processor, and a transceiver;

[0053] The processor is used to couple with the memory, read and execute instructions in the memory to implement the steps of the method described in the first aspect above;

[0054] The transceiver is coupled to the processor, and the processor controls the transceiver to send and receive messages.

[0055] A fourth aspect of the present invention provides a computer-readable storage medium storing computer instructions that, when executed by a computer, cause the computer to perform the instructions described in the first aspect.

[0056] This invention provides a method, apparatus, electronic device, and computer-readable storage medium for identifying chiral centers in molecules. As described above, this invention receives a molecular structure file as the corresponding molecular file; identifies chiral center atoms according to the chiral center atom identification rules based on the molecular file to obtain a corresponding set of chiral center atoms; identifies corresponding chiral structures based on each chiral center atom; and forms a corresponding set of chiral structures from all identified chiral structures. Finally, it combines the received molecular file and the identified set of chiral structures to form a corresponding molecular chiral center identification report and saves it. This invention provides a technical solution for directly identifying chiral center information based on molecular structure files. This technical solution can provide a user-friendly and convenient basic tool for researchers / teachers new to molecular science, thereby helping them reduce learning difficulty, improve learning efficiency, and effectively assist them in quickly mastering the knowledge in this field. Attached Figure Description

[0057] Figure 1 This is a schematic diagram of a processing method for identifying chiral centers of molecules provided in Embodiment 1 of the present invention;

[0058] Figure 2 This is a module structure diagram of a processing device for identifying chiral centers of molecules provided in Embodiment 2 of the present invention;

[0059] Figure 3 This is a schematic diagram of the structure of an electronic device provided in Embodiment 3 of the present invention. Detailed Implementation

[0060] To make the objectives, technical solutions, and advantages of this invention clearer, the invention will be further described in detail below with reference to the accompanying drawings. Obviously, the described embodiments are merely some embodiments of this invention, and not all embodiments. Based on the embodiments of this invention, all other embodiments obtained by those skilled in the art without creative effort are within the scope of protection of this invention.

[0061] Embodiment 1 of the present invention provides a processing method for identifying chiral centers of molecules, such as... Figure 1 The schematic diagram shows a method for identifying chiral centers of molecules provided in Embodiment 1 of the present invention. This method mainly includes the following steps:

[0062] Step 1: Receive the molecular structure file as the corresponding first molecular file.

[0063] Here, this embodiment of the invention provides a universal data format for molecular structure files. Regardless of whether any user obtains a text structure file in any other format using any molecular simulation or chemical calculation software, they only need to refer to the universal file data format of this embodiment for conversion.

[0064] The first molecular file in this embodiment of the invention corresponds to a molecular object; the first molecular file includes at least a first set of atoms, a first set of chemical bonds, and a first set of functional groups; wherein:

[0065] 1) The first set of atoms includes multiple first atoms; each first atom corresponds to one atom object;

[0066] The attribute data of the first atom includes at least the first atom identifier, first atom coordinates, first element type, first atom mass, first atom charge, and first group identifier; wherein, the first atom identifier is the unique identifier of the current atom object; the first atom coordinates are the three-dimensional coordinates of the current atom object; the first element type is the chemical element type of the current atom object, including all chemical elements on the periodic table; the first atom mass is the atomic mass of the element corresponding to the current atom object on the periodic table; the first atom charge is the atomic charge of the current atom object; and the first group identifier, if not empty, is the unique identifier of the group object to which the current atom object belongs.

[0067] 2) The first chemical bond set includes multiple first chemical bonds; each first chemical bond corresponds to a chemical bond object;

[0068] The attribute data of the first chemical bond includes at least the first chemical bond identifier, the first chemical bond type, and the second atom set; wherein, the first chemical bond identifier is the unique identifier of the current chemical bond object; the first chemical bond type is the bonding type of the current chemical bond object, which includes at least ionic bond, metallic bond, covalent bond, and coordinate bond; the second atom set consists of the first atom identifiers of the two atom objects connected by the current chemical bond object;

[0069] 3) The first group set includes multiple first groups; each first group corresponds to one group object;

[0070] The attribute data of the first group includes at least the first group identifier, the first group type, the first group molecular fingerprint, and the third atom set; wherein, the first group identifier is the unique identifier of the current group object; the first group type is the group type of the current group object, which includes at least alkyl, alkenyl, alkynyl, haloyl, nitro, and sulfonic acid groups; the first group molecular fingerprint is the molecular fingerprint of the current group object; and the third atom set is composed of the first atom identifiers of all atom objects on the current group object.

[0071] Step 2: According to the preset chiral center atom identification rules, chiral center atom identification is performed based on the first molecule file to obtain the corresponding first center atom set.

[0072] Here, the chiral central atom identification rule of this invention includes at least the following: 1) Requirement 1: The chemical element type of the chiral central atom object should satisfy a preset first element type set, which includes at least carbon, silicon, nitrogen, and phosphorus; 2) Requirement 2: The number of bonds in the chiral central atom object is four; 3) Requirement 3: The four bond types corresponding to the chiral central atom object should satisfy a preset first bond type set, which includes at least covalent bonds; 4) Requirement 4: If the four bond objects corresponding to the chiral central atom object are composed of four atom objects, then the four chemical elements corresponding to these four atom objects should satisfy a preset first bond type set, which includes at least covalent bonds; 5) Requirement 5: If the four bonding objects corresponding to the chiral central atom object are composed of four group objects, then the pairwise similarity of the four group molecular fingerprints corresponding to these four group objects should be less than the preset first similarity threshold. Here, the first similarity threshold is a preset threshold parameter. 6) Requirement 6: If the four bonding objects corresponding to the chiral central atom object are composed of x atom objects and y group objects, then the x chemical element types corresponding to these x atom objects are all different, and the pairwise similarity of the y molecular fingerprints corresponding to these y group objects should be less than the first similarity threshold. Here, x and y are two positive integers and x+y=4.

[0073] The first central atom set in this embodiment of the invention includes a plurality of first central atom identifiers; each first central atom identifier is the first atom identifier of a chiral central atom object.

[0074] The specific steps of the current step 2 include:

[0075] Step 21: Perform a traversal of all first atoms in the first atom set of the first molecule file; during this traversal, the currently traversed first atom is taken as the corresponding current atom; the first atom identifier and first element type of the current atom are taken as the corresponding current atom identifier and current element type; when the current element type satisfies the first element type set, the first chemical bond in each second atom set of the first chemical bond set of the first molecule file that matches the current atom identifier is taken as a corresponding second chemical bond, and it is identified whether the total number of the obtained second chemical bonds is four. If so, it is further identified whether the first chemical bond types of the four obtained second chemical bonds all satisfy the first bonding type set. If so, the current atom is taken as a corresponding first candidate atom; and at the end of this traversal, all the obtained first candidate atoms form the corresponding first candidate atom set.

[0076] Here, the current step 21 is based on requirements one, two and three of the chiral center atom identification rules to perform a round of traversal on all the first atoms in the first atom set to screen out a batch of candidate atoms, namely the first candidate atom set, as the screening object for the subsequent step 22.

[0077] Step 22: Perform a traversal of all first candidate atoms in the first candidate atom set; during this traversal, the first candidate atom currently being traversed is taken as the corresponding current candidate atom; and among the eight first atom identifiers of the four second atom sets corresponding to the four second chemical bonds of the current candidate atom, the other four first atom identifiers that do not match the first atom identifier of the current candidate atom are recorded as the corresponding first bonding atom identifiers; and the four first atoms in the first atom set that correspond to these four first bonding atom identifiers are recorded as the corresponding first bonding atoms; and based on the obtained four first bonding atoms, identify whether the current candidate atom is a chiral central atom object to obtain the corresponding first identification result; and when the first identification result is yes, take the first atom identifier of the current candidate atom as a corresponding first central atom identifier; and at the end of this traversal, form the corresponding first central atom set from all the obtained first central atom identifiers;

[0078] The first identification result includes yes and no;

[0079] Here, step 22 is based on requirements four, five and six of the chiral center atom identification rules to perform a round of traversal on all the first candidate atoms in the first candidate atom set, thereby selecting a batch of atom identifiers that meet the six requirements of the chiral center atom identification rules to form the first center atom set.

[0080] In step 22 above, based on the four first bonding atoms obtained, the current candidate atom is identified as a chiral central atom object to obtain the corresponding first identification result, specifically including:

[0081] Step S1: The four first bonding atoms obtained are denoted as the corresponding bonding atoms A, B, C, and D;

[0082] Step S2: Count the total number of atoms in bonding atoms A, B, C, and D whose first group identifier is empty to obtain the corresponding first total number; and identify the first total number; if the first total number is four, proceed to step S3; if the first total number is zero, proceed to step S4; if the first total number is greater than zero and less than four, proceed to step S5.

[0083] Here, when the first total count = 4, it means that the four vertex elements of the chiral structure corresponding to the four bonding atoms A, B, C, and D are actually four atomic objects; when the first total count = 0, it means that the four vertex elements of the chiral structure corresponding to the four bonding atoms A, B, C, and D are actually four group objects; when 0 < the first total count < 4, it means that the four vertex elements of the chiral structure corresponding to the four bonding atoms A, B, C, and D contain both atomic objects and group objects.

[0084] Step S3: Identify whether the four first element types corresponding to bonding atoms A, B, C, and D are all different. If so, set the corresponding first identification result to yes; otherwise, set the corresponding first identification result to no; and proceed to step S6.

[0085] Here, step S3 is based on requirement four of the chiral center atom identification rules to identify whether the candidate atoms corresponding to the current bonding atoms A, B, C, and D are chiral center atom objects;

[0086] Step S4: Record the four first groups corresponding to the first group identifiers of bonding atoms A, B, C, and D in the first group set of the first molecular file as the corresponding first candidate groups; and form the corresponding first fingerprint set by the four first group molecular fingerprints corresponding to the four first candidate groups; calculate the similarity of each pair of first group molecular fingerprints in the first fingerprint set to obtain the corresponding six first similarities; and identify whether all six first similarities are less than the first similarity threshold. If yes, set the corresponding first identification result to yes; otherwise, set the corresponding first identification result to no; and proceed to step S6.

[0087] Here, step S4 is based on requirement five of the chiral center atom identification rules to identify whether the candidate atoms corresponding to the current bonding atoms A, B, C, and D are chiral center atom objects;

[0088] Step S5: First bonding atoms in bonding atoms A, B, C, and D whose first group identifiers are empty are recorded as corresponding first-class bonding atoms; first bonding atoms in bonding atoms A, B, C, and D whose first group identifiers are not empty are recorded as corresponding second-class bonding atoms; and first groups in the first group set whose first group identifiers correspond to the first group identifiers of each second-class bonding atom are recorded as corresponding second candidate groups. The first group molecular fingerprints of all obtained second candidate groups form the corresponding second fingerprint set; and the first element types of all first-class bonding atoms form the corresponding first element type set; and the second... The similarity between every two first group molecular fingerprints in the fingerprint set is calculated to obtain one or more corresponding second similarities, and all the obtained second similarities form a corresponding second similarity set; then the first element type set and the second similarity set are identified; if all first element types in the first element type set are different and all second similarities in the second similarity set are less than the first similarity threshold, then the corresponding first identification result is set to yes; if at least two first element types in the first element type set are the same, or at least one second similarity in the second similarity set is greater than or equal to the first similarity threshold, then the corresponding first identification result is set to no.

[0089] Here, step S5 is based on requirement six of the chiral center atom identification rules to identify whether the candidate atoms corresponding to the current bonding atoms A, B, C, and D are chiral center atom objects;

[0090] Step S6: Output the first identification result as the corresponding chiral center atom object identification result for this time.

[0091] Step 3: Based on the identifiers of each first central atom in the first central atom set, identify the corresponding chiral structure to obtain the corresponding first structure; and form the corresponding first structure set by all the obtained first structures.

[0092] Here, the first structure set of this embodiment includes multiple first structures; each first structure corresponds to a chiral structure object; the first structure includes a first central atom identifier, a first vertex element sequence, and a first configuration type; wherein, the first vertex element sequence is formed by sequentially sorting four first vertex elements, and the four first vertex elements correspond one-to-one with the four vertex atom objects or group objects of the current chiral structure object; the attribute data of the first vertex elements includes at least a first element type, a first element identifier, and a first element position; the first element type includes atom objects and group objects; when the first element type is an atom object, the first element identifier is a first atom identifier; when the first element type is a group object, the first element identifier is a first group identifier; the first element position includes a position below the plane, a plane position, and a position above the plane, where the position below / above the plane is the commonly referred to as the paper-face-down / paper-face-up position; the first element positions of the first, second, third, and fourth first vertex elements in the first vertex element sequence are, in order, a position above the plane, a plane position, a plane position, and a position below the plane; the first configuration type includes R configuration and S configuration.

[0093] The specific steps of the current step 3 include:

[0094] Step 31: Based on the identifiers of each first central atom in the first central atom set, the corresponding chiral structure is identified to obtain the corresponding first structure;

[0095] Specifically, this includes: step 311, taking the first atom corresponding to each first central atom identifier of the first central atom set as the corresponding current chiral central atom;

[0096] Step 312: Initialize a corresponding first vertex element for each first bonding atom corresponding to the current chiral center atom; and initialize the first element type, first element identifier and first element position of the four initialized first vertex elements to empty;

[0097] Step 313: Perform a traversal of the four first bonding atoms corresponding to the current chiral center atom; during this traversal, the first bonding atom currently being traversed is taken as the corresponding current vertex atom; the first atom identifier and the first group identifier corresponding to the current vertex atom are taken as the corresponding current atom identifier and current group identifier; check if the current group identifier is empty; if the current group identifier is empty, set the first element type corresponding to the current vertex atom to an atom object, set the first element identifier corresponding to the current vertex atom to the corresponding current atom identifier, and use the current vertex atom as the root node of the tree structure to obtain a tree structure with only the root node as the corresponding first element structure; if the current group identifier is not empty, set the first element type corresponding to the current vertex atom to a group object, set the first element identifier corresponding to the current vertex atom to the corresponding current group identifier, and take the third atom set of the first group corresponding to the current group identifier as the corresponding current group atom set, and construct the corresponding tree structure based on the current vertex atom, the current group atom set, and the first chemical bond set to obtain the corresponding first element structure; and at the end of this traversal, follow the sequence rule (sequence) The rule is used to sort the four first element structures in order to obtain the corresponding first element structure sequence.

[0098] Here, the first element structure sequence of this invention consists of four first element structures ordered sequentially, with the first one having the highest priority and the last one having the lowest priority. The first element structure is a tree structure composed of one or more first tree nodes. Each first tree node corresponds to an atom object. Every two interconnected first tree nodes correspond to a pair of interconnected atom objects. The node connection segment between every two interconnected first tree nodes corresponds to a chemical bond object. The first element structure has one and only one root node, and the root node corresponds to a first bonding atom. The first tree node includes a first node identifier and a first node... The tree structure includes the tree level, the first node element type, and the first parent node identifier. The first node identifier is the identifier of the first atom corresponding to the current tree node. The first node level is the total number of connecting segments between the current tree node and the root node. A first node level of 0 indicates the current tree node is the root node, 1 indicates a first-level node, 2 indicates a second-level node, and so on. The first node element type is the first element type corresponding to the current tree node. The first parent node identifier is the identifier of the first node of the parent tree node connected to the current tree node. A first parent node identifier of 0 is empty.

[0099] It should be noted that in the current step 313: using the current vertex atom as the root node of the tree structure to obtain a tree structure with only the root node as the corresponding first element structure, specifically includes: setting a corresponding first tree node for the current vertex atom as the corresponding current tree node; setting the first node identifier and first node element type of the current tree node to the first atom identifier and element type corresponding to the current vertex atom; setting the first node level of the current tree node to 0; setting the first parent node identifier of the current tree node to empty; and forming a corresponding first element structure from the current tree nodes that have been set.

[0100] It should also be noted that in the current step 313: based on the current vertex atom, the current group atom set, and the first chemical bond set, the corresponding tree structure is constructed to obtain the corresponding first element structure, specifically including:

[0101] Step V1: Extract all second atom sets in the first chemical bond set that satisfy the first chemical bonds of the current group atom set to form the corresponding current group chemical bond set; initialize the current level counter to 0; initialize the current parent node identifier to empty; use the current vertex atom as the corresponding current node atom; use the first atom identifier and first element type of the current node atom as the corresponding current atom identifier and current element type; mark all first atom identifiers in the current group atom set as unused atoms; and mark all first chemical bonds in the current group chemical bond set as unused chemical bonds.

[0102] Wherein, the total number of the first atom identifiers of the current group atom set is greater than the total number of the first chemical bonds of the current group chemical bond set, and the difference between the total number of the first atom identifiers of the current group atom set and the total number of the first chemical bonds of the current group chemical bond set should be 1;

[0103] Step V2: Set a corresponding first tree node for the current node atom as the corresponding current tree node; and set the first node identifier, first node level, first node element type and first parent node identifier of the current tree node to the corresponding current atom identifier, current level counter, current element type and current parent node identifier; and change the mark of the first atom identifier corresponding to the current node atom in the current group atom set from unused atom to used atom.

[0104] Step V3: Count the total number of first atom identifiers marked as unused atoms in the current group atom set to obtain the corresponding first total; and identify whether the first total is zero; if yes, proceed to step V7; if no, proceed to step V4.

[0105] Step V4: Extract the first chemical bonds marked as unused chemical bonds from the current group chemical bond set to form the corresponding current unused bond set; extract the first chemical bonds in all second atom sets of the current unused bond set that have a first atom identifier matching the current atom identifier to form the corresponding current candidate bond set; and identify whether the current candidate bond set is empty; if the current candidate bond set is empty, proceed to step V5; if the current candidate bond set is not empty, proceed to step V6.

[0106] Step V5: Decrement the current level counter by 1; and set the first tree node corresponding to the first parent node identifier of the current tree node as the new current tree node; set the first node identifier and first parent node identifier of the new current tree node as the new current atom identifier and current parent node identifier; and return to step V4.

[0107] Step V6: Reset the current parent node identifier based on the current atom identifier; increment the current level counter by 1; randomly select a first chemical bond from the current candidate bond set as the corresponding current chemical bond; take the first atom identifier in the second atom set of the current chemical bond that does not match the current atom identifier as the new current atom identifier; take the first atom corresponding to the new current atom identifier in the current group atom set as the new current node atom; take the first element type of the new current node atom as the new current element type; change the label of the first chemical bond corresponding to the current chemical bond in the current group chemical bond set from unused chemical bond to used chemical bond; and return to step V2.

[0108] Step V7: The first element structure is formed by all the obtained first tree nodes;

[0109] The steps V1-V7 described above are actually constructing a graph object using the current set of group atoms as the node set and the current set of group chemical bonds as the edge set. Then, the corresponding node of the current vertex atom is used as the root to transform the graph object into a tree structure. The transformation algorithm uses a path search algorithm, which starts from the root node and searches point by point to find the first terminal node (the node without the next chemical bond). Then, it backtracks one level from this first terminal node and identifies whether there is another lower-level node branch (other chemical bonds) at the current backtracked node. If there is another lower-level node branch, it continues to search down to the next terminal node along this new lower-level node branch. If there is no other lower-level node branch, it backtracks one level again. This process is repeated until all terminal nodes have been searched.

[0110] It should also be noted that the ordering rules of the sequence rule are public technical rules. Once the first element structure of the four tree structures is known, the priority order of the four first element structures can be obtained by comparing them in the layer-by-layer comparison method given in the sequence rule.

[0111] Step 314: Set the position of the first bonding atom corresponding to the first element structure that is ranked first in the first element structure sequence to the position above the plane, set the position of the first element corresponding to the first bonding atom corresponding to the last element structure in the first element structure sequence to the position below the plane, and set the positions of the first bonding atom corresponding to the two first element structures that are ranked in the middle in the first element structure sequence to the plane position.

[0112] Step 315: Sort the four first vertex elements that have been set up according to the sorting order in the first element structure sequence corresponding to the current chiral center atom to form the corresponding first vertex element sequence.

[0113] Step 316: Record the three first bonding atoms corresponding to the first vertex elements (ranked first, second, and third) of the four first bonding atoms corresponding to the current chiral center atom as the corresponding first point atom, second point atom, and third point atom, respectively; record the current chiral center atom as a corresponding first center atom; construct a spatial plane based on the coordinates of the three first atoms corresponding to the first center atom, second point atom, and third point atom, and record it as the corresponding first plane; mark the projection coordinates of the first atom coordinates of the first point atom onto the first plane as the corresponding first point coordinates; mark the first atom coordinates of the second and third point atoms as the corresponding second and third point coordinates; confirm whether the plane order of the three plane points corresponding to the first, second, and third point coordinates on the first plane is clockwise or counterclockwise to obtain the corresponding first confirmation order; identify the first confirmation order, and if the first confirmation direction is clockwise, set the corresponding first configuration type to R configuration; if the first confirmation direction is counterclockwise, set the corresponding first configuration type to S configuration.

[0114] The first confirmation order includes clockwise and counterclockwise directions;

[0115] Here, based on the known characteristics of chiral structures, it is known that the four vertex elements of the structure will not all be on the same plane. The vertex element with the highest (or largest) priority, as determined by the order rules, is considered the near end of the observer, and the vertex element with the lowest (or smallest) priority is considered the far end of the observer. Thus, the so-called R configuration means that, from the observer's perspective, the spatial order of the three vertex elements with the highest priority, as determined by the order rules, is approximately clockwise. The S configuration is the opposite, that is, the spatial order of the three vertex elements with the highest priority is approximately counterclockwise. Furthermore, if we define a plane by three points, we can construct a spatial plane from the chiral center atom and the two vertex atoms of the two vertex elements with the middle priority on the chiral structure. The planar order of the three projection points of the three vertex atoms corresponding to the R / S configuration on this plane (the projection points of the two vertex atoms corresponding to the two vertex elements with the middle priority are themselves) should also satisfy the corresponding clockwise / counterclockwise order. Therefore, this embodiment of the invention confirms the R / S configuration of the chiral structure by performing planar projection.

[0116] Step 317: The first structure is composed of the first central atom identifier, the first vertex element sequence, and the first configuration type corresponding to the current chiral central atom;

[0117] Step 32: All the obtained first structures form a corresponding set of first structures.

[0118] Step 4: The first molecule chiral center identification report, composed of the first molecule file and the first structure set, is saved.

[0119] Figure 2 This is a module structure diagram of a processing device for identifying chiral centers of molecules provided in Embodiment 2 of the present invention. This device can be a terminal device or server implementing the aforementioned method embodiments, or it can be a device that enables the aforementioned terminal device or server to implement the aforementioned method embodiments. For example, the device can be a device or chip system of the aforementioned terminal device or server. Figure 2 As shown, the device includes: a molecular file receiving module 201, a chiral central atom identification module 202, a chiral structure identification module 203, and an identification report processing module 204.

[0120] The molecular file receiving module 201 is used to receive molecular structure files as corresponding first molecular files; the first molecular file corresponds to a molecular object; the first molecular file includes at least a first set of atoms, a first set of chemical bonds, and a first set of functional groups; the first set of atoms includes multiple first atoms; each first atom corresponds to an atom object; the first set of chemical bonds includes multiple first chemical bonds; each first chemical bond corresponds to a chemical bond object; the first set of functional groups includes multiple first functional groups; each first functional group corresponds to a functional group object.

[0121] The chiral center atom identification module 202 is used to identify the chiral center atoms according to the first molecule file according to the preset chiral center atom identification rules to obtain the corresponding first center atom set; the first center atom set includes multiple first center atom identifiers; each first center atom identifier is the first atom identifier of a chiral center atom object.

[0122] The chiral structure identification module 203 is used to identify the corresponding chiral structure based on the identifiers of each first central atom in the first central atom set to obtain the corresponding first structure; and to form a corresponding first structure set by all the obtained first structures; the first structure set includes multiple first structures; each first structure corresponds to a chiral structure object; the first structure includes a first central atom identifier, a first vertex element sequence, and a first configuration type; the first vertex element sequence is formed by sequentially sorting four first vertex elements, and the four first vertex elements correspond one-to-one with the four vertex atom objects or group objects of the current chiral structure object; the first configuration type includes R configuration and S configuration.

[0123] The identification report processing module 204 is used to identify and save the corresponding first molecule chiral center identification report composed of the first molecule file and the first structure set.

[0124] The processing device for identifying chiral centers of molecules provided in this embodiment of the invention can execute the method steps in the above method embodiments. Its implementation principle and technical effect are similar, and will not be described again here.

[0125] It should be noted that the division of the various modules in the above device is merely a logical functional division. In actual implementation, they can be fully or partially integrated into a single physical entity, or they can be physically separated. Furthermore, these modules can be implemented entirely in software via processing element calls; they can be fully implemented in hardware; or some modules can be implemented by processing element calls to software, while others are implemented in hardware. For example, the molecular file receiving module can be a separate processing element, or it can be integrated into a chip in the above device. Alternatively, it can be stored as program code in the memory of the above device, and called and executed by a processing element of the device. The implementation of other modules is similar. Moreover, these modules can be fully or partially integrated together, or they can be implemented independently. The processing element described here can be an integrated circuit with signal processing capabilities. In the implementation process, each step of the above method or each of the above modules can be completed through integrated logic circuits in the hardware of the processor element or through software instructions.

[0126] For example, these modules can be one or more integrated circuits configured to implement the above methods, such as one or more Application Specific Integrated Circuits (ASICs), one or more Digital Signal Processors (DSPs), or one or more Field Programmable Gate Arrays (FPGAs). As another example, when a module is implemented using processing element scheduler code, the processing element can be a general-purpose processor, such as a Central Processing Unit (CPU) or other processor capable of calling program code. Furthermore, these modules can be integrated together as a System-on-a-Chip (SOC).

[0127] In the above embodiments, implementation can be achieved, in whole or in part, through software, hardware, firmware, or any combination thereof. When implemented in software, it can be implemented, in whole or in part, as a computer program product. This computer program product includes one or more computer instructions. When these computer program instructions are loaded and executed on a computer, all or part of the processes or functions described in the foregoing method embodiments are generated. The computer described above can be a general-purpose computer, a special-purpose computer, a computer network, or other programmable device. The aforementioned computer instructions can be stored in a computer-readable storage medium or transmitted from one computer-readable storage medium to another. For example, the aforementioned computer instructions can be transmitted from one website, computer, server, or data center to another via wired (e.g., coaxial cable, fiber optic, Digital Subscriber Line (DSL)) or wireless (e.g., infrared, wireless, Bluetooth, microwave, etc.) means. The aforementioned computer-readable storage medium can be any available medium that a computer can access, or a data storage device such as a server or data center that integrates one or more available media. The aforementioned available media can be magnetic media (e.g., floppy disks, hard disks, magnetic tapes), optical media (e.g., DVDs), or semiconductor media (e.g., solid-state disks (SSDs)).

[0128] Figure 3 This is a schematic diagram of an electronic device provided in Embodiment 3 of the present invention. This electronic device can be a terminal device or server implementing the methods of the aforementioned embodiments, or it can be a terminal device or server connected to the aforementioned terminal device or server implementing the methods of the aforementioned embodiments. Figure 3As shown, the electronic device may include: a processor 301 (e.g., CPU), a memory 302, and a transceiver 303; the transceiver 303 is coupled to the processor 301, and the processor 301 controls the transmission and reception operations of the transceiver 303. The memory 302 may store various instructions for performing various processing functions and implementing the processing steps described in the foregoing embodiments. Preferably, the electronic device involved in the embodiments of the present invention further includes: a power supply 304, a system bus 305, and a communication port 306. The system bus 305 is used to realize communication connections between components. The communication port 306 is used for communication between the electronic device and other peripherals.

[0129] exist Figure 3 The system bus 305 mentioned can be a Peripheral Component Interconnect (PCI) bus or an Extended Industry Standard Architecture (EISA) bus, etc. This system bus can be divided into address bus, data bus, control bus, etc. For ease of representation, it is represented by only one thick line in the figure, but this does not indicate that there is only one bus or one type of bus. The communication interface is used to enable communication between the database access device and other devices (e.g., clients, read-write libraries, and read-only libraries). Memory may include Random Access Memory (RAM) and may also include non-volatile memory, such as at least one disk storage device.

[0130] The processors mentioned above can be general-purpose processors, including central processing units (CPUs), network processors (NPs), graphics processing units (GPUs), etc.; they can also be digital signal processors (DSPs), application-specific integrated circuits (ASICs), field-programmable gate arrays (FPGAs), or other programmable logic devices, discrete gate or transistor logic devices, or discrete hardware components.

[0131] It should be noted that the embodiments of the present invention also provide a computer-readable storage medium storing instructions that, when run on a computer, cause the computer to perform the methods and processes provided in the above embodiments.

[0132] This invention provides a method, apparatus, electronic device, and computer-readable storage medium for identifying chiral centers in molecules. As described above, this invention receives a molecular structure file as the corresponding molecular file; identifies chiral center atoms according to the chiral center atom identification rules based on the molecular file to obtain a corresponding set of chiral center atoms; identifies corresponding chiral structures based on each chiral center atom; and forms a corresponding set of chiral structures from all identified chiral structures. Finally, it combines the received molecular file and the identified set of chiral structures to form a corresponding molecular chiral center identification report and saves it. This invention provides a technical solution for directly identifying chiral center information based on molecular structure files. This technical solution can provide a user-friendly and convenient basic tool for researchers / teachers new to molecular science, thereby helping them reduce learning difficulty, improve learning efficiency, and effectively assist them in quickly mastering the knowledge in this field.

[0133] The steps of the methods or algorithms described in conjunction with the embodiments disclosed herein can be implemented in hardware, a software module executed by a processor, or a combination of both. The software module can be located in random access memory (RAM), main memory, read-only memory (ROM), electrically programmable ROM, electrically erasable programmable ROM, registers, hard disk, removable disk, CD-ROM, or any other form of storage medium known in the art.

[0134] The specific implementation methods described above further illustrate the objectives, technical solutions and beneficial effects of the present invention in detail. It should be understood that the above description is only a specific implementation method of the present invention and is not intended to limit the scope of protection of the present invention. Any modifications, equivalent substitutions, improvements, etc. made within the spirit and principles of the present invention should be included in the scope of protection of the present invention.

Claims

1. A method for identifying chiral centers in molecules, characterized in that, The method includes: The system receives a molecular structure file as the corresponding first molecular file; the first molecular file corresponds to a molecular object; the first molecular file includes at least a first set of atoms, a first set of chemical bonds, and a first set of functional groups; the first set of atoms includes multiple first atoms; each first atom corresponds to an atom object; the first set of chemical bonds includes multiple first chemical bonds; each first chemical bond corresponds to a chemical bond object; the first set of functional groups includes multiple first functional groups; each first functional group corresponds to a functional group object. According to the preset chiral central atom identification rules, the chiral central atom is identified based on the first molecular file to obtain the corresponding first central atom set; the first central atom set includes multiple first central atom identifiers; each first central atom identifier is the first atom identifier of a chiral central atom object; Based on the identifiers of each of the first central atoms in the first central atom set, a corresponding chiral structure is identified to obtain a first structure; and all the obtained first structures form a corresponding first structure set; the first structure set includes multiple first structures; each first structure corresponds to a chiral structure object; the first structure includes a first central atom identifier, a first vertex element sequence, and a first configuration type; the first vertex element sequence is formed by sequentially sorting four first vertex elements, and the four first vertex elements correspond one-to-one with the four vertex atom objects or group objects of the current chiral structure object; the first configuration type includes R configuration and S configuration; The first molecule chiral center identification report, composed of the first molecule file and the first structure set, is saved.

2. The processing method for identifying chiral centers of molecules according to claim 1, characterized in that, The attribute data of the first atom includes at least the first atom identifier, first atom coordinates, first element type, first atom mass, first atom charge, and first group identifier; the first atom identifier is the unique identifier of the current atom object; the first atom coordinates are the three-dimensional coordinates of the current atom object; the first element type is the chemical element type of the current atom object, including all chemical elements on the periodic table; the first atom mass is the atomic mass of the element corresponding to the current atom object on the periodic table; the first atom charge is the atomic charge of the current atom object; when the first group identifier is not empty, it is the unique identifier of the group object to which the current atom object belongs. The attribute data of the first chemical bond includes at least a first chemical bond identifier, a first chemical bond type, and a second set of atoms; the first chemical bond identifier is a unique identifier for the current chemical bond object; the first chemical bond type is the bonding type of the current chemical bond object, including at least ionic bonds, metallic bonds, covalent bonds, and coordinate bonds; the second set of atoms is composed of the first atom identifiers of the two atom objects connected by the current chemical bond object; The attribute data of the first group includes at least a first group identifier, a first group type, a first group molecular fingerprint, and a third atom set; the first group identifier is a unique identifier for the current group object; the first group type is the group type of the current group object, including at least alkyl, alkenyl, alkynyl, haloyl, nitro, and sulfonic acid groups; the first group molecular fingerprint is the molecular fingerprint of the current group object; the third atom set is composed of the first atom identifiers of all atomic objects on the current group object; The chiral central atom identification rule includes at least the following: the chemical element type of the chiral central atom object should satisfy a preset first element type set; the number of bonds in the chiral central atom object should be four; the four bond types corresponding to the chiral central atom object should satisfy a preset first bond type set; if the four bond objects corresponding to the chiral central atom object are composed of four atomic objects, then the four chemical element types corresponding to these four atomic objects are all different; if the four bond objects corresponding to the chiral central atom object are composed of four group objects, then the pairwise similarity of the four group molecular fingerprints corresponding to these four group objects should be less than a preset first similarity threshold; if the four bond objects corresponding to the chiral central atom object are composed of x atomic objects and y group objects, then the x chemical element types corresponding to these x atomic objects are all different, and the pairwise similarity of the y molecular fingerprints corresponding to these y group objects should be less than the first similarity threshold, where x and y are two positive integers and x + y = 4; wherein, the first element type set includes at least carbon, silicon, nitrogen, and phosphorus; and the first bond type set includes at least covalent bonds; The attribute data of the first vertex element includes at least a first element type, a first element identifier, and a first element position; the first element type includes atomic objects and group objects; when the first element type is an atomic object, the first element identifier is a first atomic identifier; when the first element type is a group object, the first element identifier is a first group identifier; the first element position includes a position below the plane, a plane position, and a position above the plane; the first element positions of the first, second, third, and fourth first vertex elements in the first vertex element sequence are, in order, a position above the plane, a plane position, a plane position, and a position below the plane.

3. The processing method for identifying chiral centers of molecules according to claim 2, characterized in that, The step of identifying the chiral central atoms according to the first molecular file based on the preset chiral central atom identification rules to obtain the corresponding first central atom set specifically includes: Step 31: Perform a traversal of all the first atoms in the first atom set of the first molecule file; during this traversal, the currently traversed first atom is taken as the corresponding current atom; the first atom identifier and the first element type of the current atom are taken as the corresponding current atom identifier and current element type; when the current element type satisfies the first element type set, the first chemical bond in each of the second atom sets in the first chemical bond set of the first molecule file that matches the current atom identifier is taken as a corresponding second chemical bond, and it is identified whether the total number of the obtained second chemical bonds is four. If so, it is further identified whether the first chemical bond types of the four obtained second chemical bonds all satisfy the first bonding type set. If so, the current atom is taken as a corresponding first candidate atom; and at the end of this traversal, all the obtained first candidate atoms form the corresponding first candidate atom set. Step 32: Perform a traversal of all the first candidate atoms in the first candidate atom set; during this traversal, the currently traversed first candidate atom is taken as the corresponding current candidate atom; and among the eight first atom identifiers of the four second atom sets corresponding to the four second chemical bonds of the current candidate atom, the other four first atom identifiers that do not match the first atom identifier of the current candidate atom are recorded as the corresponding first bonding atom identifiers; and the four first atoms in the first atom set corresponding to these four first bonding atom identifiers are recorded as the corresponding first bonding atoms; and based on the obtained four first bonding atoms, identify whether the current candidate atom is a chiral central atom object to obtain the corresponding first identification result; and when the first identification result is yes, take the first atom identifier of the current candidate atom as a corresponding first central atom identifier; and at the end of this traversal, form the corresponding first central atom set by all the obtained first central atom identifiers; The first identification result includes yes and no.

4. The processing method for identifying chiral centers of molecules according to claim 3, characterized in that, The step of identifying whether the current candidate atom is a chiral central atom based on the four first bonding atoms to obtain the corresponding first identification result specifically includes: Step 41: The four first bonding atoms obtained are denoted as the corresponding bonding atoms A, B, C, and D; Step 42: Count the total number of atoms in bonding atoms A, B, C, and D whose first group identifier is empty to obtain the corresponding first total count; and identify the first total count; if the first total count is four, proceed to step 43; if the first total count is zero, proceed to step 44; if the first total count is greater than zero and less than four, proceed to step 45. Step 43: Identify whether the four first element types corresponding to the bonding atoms A, B, C, and D are all different. If so, set the corresponding first identification result to yes; otherwise, set the corresponding first identification result to no; and proceed to step 46. Step 44: Record the four first groups corresponding to the first group identifiers of the first group set in the first molecular file and the first group identifiers of the bonding atoms A, B, C, and D as the corresponding first candidate groups; and form a corresponding first fingerprint set by the four first group molecular fingerprints corresponding to the four first candidate groups; calculate the similarity of each pair of first group molecular fingerprints in the first fingerprint set to obtain six corresponding first similarities; and identify whether all six obtained first similarities are less than the first similarity threshold. If yes, set the corresponding first identification result to yes; otherwise, set the corresponding first identification result to no; and proceed to step 46. Step 45: Each first bonding atom in bonding atoms A, B, C, and D whose first group identifier is empty is designated as a corresponding first-class bonding atom; each first bonding atom in bonding atoms A, B, C, and D whose first group identifier is not empty is designated as a corresponding second-class bonding atom; the first group identifier in the first group set that corresponds to the first group identifier of each of the second-class bonding atoms is designated as a corresponding second candidate group; and the first group molecular fingerprints of all the obtained second candidate groups form a corresponding second fingerprint set; and the first element type of all the first-class bonding atoms forms a corresponding first element type set; and the second... The similarity between every two first group molecule fingerprints in the fingerprint set is calculated to obtain one or more corresponding second similarities, and all the obtained second similarities form a corresponding second similarity set; the first element type set and the second similarity set are identified; if all the first element types in the first element type set are different and all the second similarities in the second similarity set are less than the first similarity threshold, then the corresponding first identification result is set to yes; if at least two first element types in the first element type set are the same, or at least one second similarity in the second similarity set is greater than or equal to the first similarity threshold, then the corresponding first identification result is set to no. Step 46: Output the first identification result as the corresponding chiral center atom object identification result for this time.

5. The processing method for identifying chiral centers of molecules according to claim 3, characterized in that, The step of identifying the corresponding first structure by recognizing the chiral structure of each of the first central atoms in the first central atom set specifically includes: Step 51: Take the first atom corresponding to each first central atom identifier in the first central atom set as the corresponding current chiral central atom; Step 52: Initialize a corresponding first vertex element for each of the first bonding atoms corresponding to the current chiral center atom; and initialize the first element type, first element identifier and first element position of the four initialized first vertex elements to empty; Step 53: Perform a traversal of the four first bonding atoms corresponding to the current chiral center atom; during this traversal, the currently traversed first bonding atom is taken as the corresponding current vertex atom; the first atom identifier and the first group identifier corresponding to the current vertex atom are taken as the corresponding current atom identifier and current group identifier; and identify whether the current group identifier is empty; if the current group identifier is empty, set the first element type corresponding to the current vertex atom to an atom object, set the first element identifier corresponding to the current vertex atom to the corresponding current atom identifier, and use the current vertex atom as the root node of the tree structure to obtain a tree with only a root node. The tree structure of the points serves as the corresponding first element structure. If the current group identifier is not empty, the first element type corresponding to the current vertex atom is set as a group object, the first element identifier corresponding to the current vertex atom is set as the corresponding current group identifier, and the third atom set of the first group corresponding to the current group identifier is used as the corresponding current group atom set. Based on the current vertex atom, the current group atom set, and the first chemical bond set, a corresponding tree structure is constructed to obtain the corresponding first element structure. At the end of this round of traversal, the four first element structures obtained are sorted in order according to the sequence rules to obtain the corresponding first element structure sequence. The first element structure sequence consists of four first element structures ordered sequentially, with the first one having the highest priority and the last one having the lowest priority. Each first element structure is a tree structure composed of one or more first tree nodes. Each first tree node corresponds to an atom object. Every two interconnected first tree nodes correspond to a pair of interconnected atom objects. The node connection segment between every two interconnected first tree nodes corresponds to a chemical bond object. Each first element structure has one and only one root node, and the root node corresponds to one of the first bonding atoms. Each first tree node includes a first node identifier, a first node level, and a first... The node element type and the first parent node identifier; the first node identifier is the first atom identifier corresponding to the current tree node; the first node level is the total number of node connection segments between the current tree node and the root node. When the first node level is 0, it means that the current tree node is the root node; when the first node level is 1, it means that the current tree node is a first-level node; when it is 2, it means that the current tree node is a second-level node, and so on; the first node element type is the first element type corresponding to the current tree node; the first parent node identifier is the first node identifier of the parent tree node connected to the current tree node. When the first node level is 0, the corresponding first parent node identifier is empty. Step 54: Set the position of the first element corresponding to the first bonding atom of the first element structure that is first in the first element structure sequence to the position above the plane, set the position of the first element corresponding to the first bonding atom of the first element structure that is last in the first element structure sequence to the position below the plane, and set the positions of the first element corresponding to the first bonding atom of the two first element structures that are in the middle of the first element structure sequence to the plane position. Step 55: Sort the four first vertex elements that have been set up according to the sorting order in the first element structure sequence corresponding to the current chiral center atom to form the corresponding first vertex element sequence. Step 56: Record the three first bonding atoms corresponding to the first vertex elements in the first vertex element sequence (ranked first, second, and third) from the four first bonding atoms corresponding to the current chiral center atom as the corresponding first point atom, second point atom, and third point atom, respectively; record the current chiral center atom as a corresponding first center atom; construct a spatial plane based on the coordinates of the three first atoms corresponding to the first center atom, second point atom, and third point atom, and record it as the corresponding first plane; mark the projection coordinates of the first atom coordinates of the first point atom onto the first plane as the corresponding first point coordinates; mark the first atom coordinates of the second and third point atoms as the corresponding second and third point coordinates; confirm whether the plane order of the three plane points corresponding to the first, second, and third point coordinates on the first plane is clockwise or counterclockwise to obtain the corresponding first confirmation order; identify the first confirmation order, and if the first confirmation direction is clockwise, set the corresponding first configuration type to R configuration; if the first confirmation direction is counterclockwise, set the corresponding first configuration type to S configuration. The first confirmation order includes clockwise and counterclockwise directions; Step 57: The first structure is composed of the first central atom identifier corresponding to the current chiral central atom, the first vertex element sequence, and the first configuration type.

6. The processing method for identifying chiral centers of molecules according to claim 5, characterized in that, The step of using the current vertex atom as the root node of the tree structure to obtain a tree structure with only the root node as the corresponding first element structure specifically includes: Set a corresponding first tree node for the current vertex atom as the corresponding current tree node; set the first node identifier and the first node element type of the current tree node to the first atom identifier and the element type corresponding to the current vertex atom; set the first node level of the current tree node to 0; set the first parent node identifier of the current tree node to empty; and form a corresponding first element structure from the current tree nodes that have been set.

7. The processing method for identifying chiral centers of molecules according to claim 5, characterized in that, The process of constructing the corresponding first element structure based on the current vertex atom, the current group atom set, and the first chemical bond set to obtain the corresponding tree structure specifically includes: Step 71: Extract all the first chemical bonds in the second atom set of the first chemical bond set that satisfy the first chemical bond of the current group atom set to form the corresponding current group chemical bond set; initialize the current level counter to 0; initialize the current parent node identifier to empty; and take the current vertex atom as the corresponding current node atom; take the first atom identifier and the first element type of the current node atom as the corresponding current atom identifier and current element type; mark all the first atom identifiers in the current group atom set as unused atoms; and mark all the first chemical bonds in the current group chemical bond set as unused chemical bonds. Wherein, the total number of the first atom identifiers in the current group atom set is greater than the total number of the first chemical bonds in the current group chemical bond set, and the difference between the total number of the first atom identifiers in the current group atom set and the total number of the first chemical bonds in the current group chemical bond set is 1. Step 72: Assign a corresponding first tree node to the current node atom as the corresponding current tree node; and set the first node identifier, first node level, first node element type, and first parent node identifier of the current tree node to the corresponding current atom identifier, current level counter, current element type, and current parent node identifier; and change the marker of the first atom identifier corresponding to the current node atom in the current group atom set from unused atom to used atom; Step 73: Count the total number of the first atom identifiers marked as unused atoms in the current group atom set to obtain the corresponding first total number; and identify whether the first total number is zero; if yes, proceed to step 77; if no, proceed to step 74. Step 74: Extract the first chemical bonds marked as unused chemical bonds from the current group chemical bond set to form the corresponding current unused bond set; extract the first chemical bonds in all the second atom sets in the current unused bond set where one of the first atom identifiers matches the current atom identifier to form the corresponding current candidate bond set; and identify whether the current candidate bond set is empty; if the current candidate bond set is empty, proceed to step 75; if the current candidate bond set is not empty, proceed to step 76. Step 75: Decrement the current level counter by 1; and take the first tree node corresponding to the first parent node identifier of the current tree node as the new current tree node; and take the first node identifier and the first parent node identifier of the new current tree node as the new current atom identifier and the current parent node identifier; and return to step 74; Step 76: Reset the current parent node identifier based on the current atom identifier; increment the current level counter by 1; randomly select one of the first chemical bonds from the current candidate bond set as the corresponding current chemical bond; and take the first atom identifier in the second atom set of the current chemical bond that does not match the current atom identifier as the new current atom identifier; take the first atom corresponding to the new current atom identifier in the current group atom set as the new current node atom; take the first element type of the new current node atom as the new current element type; change the marker of the first chemical bond corresponding to the current chemical bond in the current group chemical bond set from unused chemical bond to used chemical bond; and return to step 72. Step 77: The first element structure is formed by all the first tree nodes obtained.

8. An apparatus for performing the processing method for identifying chiral centers of molecules according to any one of claims 1-7, characterized in that, The device includes: a molecular file receiving module, a chiral central atom identification module, a chiral structure identification module, and an identification report processing module; The molecular file receiving module is used to receive molecular structure files as corresponding first molecular files; the first molecular file corresponds to a molecular object; the first molecular file includes at least a first set of atoms, a first set of chemical bonds, and a first set of functional groups; the first set of atoms includes multiple first atoms; each first atom corresponds to an atom object; the first set of chemical bonds includes multiple first chemical bonds; each first chemical bond corresponds to a chemical bond object; the first set of functional groups includes multiple first functional groups; each first functional group corresponds to a functional group object. The chiral central atom identification module is used to identify chiral central atoms according to the first molecular file according to preset chiral central atom identification rules to obtain the corresponding first central atom set; the first central atom set includes multiple first central atom identifiers; each first central atom identifier is the first atom identifier of a chiral central atom object; The chiral structure identification module is used to identify the corresponding chiral structure based on the identifiers of each of the first central atoms in the first central atom set to obtain the corresponding first structure; and to form a corresponding first structure set by all the obtained first structures; the first structure set includes multiple first structures; each first structure corresponds to a chiral structure object; the first structure includes the first central atom identifier, a first vertex element sequence, and a first configuration type; the first vertex element sequence is formed by sequentially sorting four first vertex elements, and the four first vertex elements correspond one-to-one with the four vertex atom objects or group objects of the current chiral structure object; the first configuration type includes R configuration and S configuration; The identification report processing module is used to generate and save the corresponding first molecule chiral center identification report composed of the first molecule file and the first structure set.

9. An electronic device, characterized in that, include: Memory, processor, and transceiver; The processor is configured to be coupled to the memory, read and execute instructions in the memory to implement the method according to any one of claims 1-7; The transceiver is coupled to the processor, and the processor controls the transceiver to send and receive messages.

10. A computer-readable storage medium, characterized in that, The computer-readable storage medium stores computer instructions that, when executed by a computer, cause the computer to perform the method described in any one of claims 1-7.

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